potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide

C60H85F2KN9O5- — CID 177356377

IUPACpotassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide
SMILESCC.CC.O=c1c2c1NCC2.[CH2-]CC(C(N)=O)N1OC(C)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(NF)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)ccc21.[K+].[OH-]
InChIInChI=1S/C51H67F2N8O3.C5H5NO.2C2H6.K.H2O/c1-8-46(49(54)62)61-47-10-9-39(27-43(47)51(16-17-51)37(7)64-61)30-57-23-24-60(34(4)29-57)31-38-12-19-59(20-13-38)50(63)41-25-33(3)48(44(52)28-41)40-14-21-58(22-15-40)36(6)32(2)26-42-35(5)55-18-11-45(42)56-53;7-5-3-1-2-6-4(3)5;2*1-2;;/h9-11,14,18,25-28,34,36-38,46H,1,8,12-13,15-17,19-24,29-31H2,2-7H3,(H2,54,62)(H,55,56);6H,1-2H2;2*1-2H3;;1H2/q-1;;;;+1;/p-1/b32-26+;;;;;
InChIKeyNFKJHMQOJIXMAY-AOBWEGJISA-M
MW1089.49 g/mol
LogP6.79
Rot. Bonds13

About potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide

potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide (PubChem CID 177356377) has the molecular formula C60H85F2KN9O5- and a molecular weight of 1089.49 g/mol. Its IUPAC name is potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide.

Molecular Properties

Compound Namepotassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide
PubChem CID177356377
Molecular FormulaC60H85F2KN9O5-
Molecular Weight1089.49 g/mol
Exact Mass1088.63
IUPAC Namepotassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide
SMILESCC.CC.O=c1c2c1NCC2.[CH2-]CC(C(N)=O)N1OC(C)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(NF)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)ccc21.[K+].[OH-]
InChIInChI=1S/C51H67F2N8O3.C5H5NO.2C2H6.K.H2O/c1-8-46(49(54)62)61-47-10-9-39(27-43(47)51(16-17-51)37(7)64-61)30-57-23-24-60(34(4)29-57)31-38-12-19-59(20-13-38)50(63)41-25-33(3)48(44(52)28-41)40-14-21-58(22-15-40)36(6)32(2)26-42-35(5)55-18-11-45(42)56-53;7-5-3-1-2-6-4(3)5;2*1-2;;/h9-11,14,18,25-28,34,36-38,46H,1,8,12-13,15-17,19-24,29-31H2,2-7H3,(H2,54,62)(H,55,56);6H,1-2H2;2*1-2H3;;1H2/q-1;;;;+1;/p-1/b32-26+;;;;;
InChIKeyNFKJHMQOJIXMAY-AOBWEGJISA-M
XLogP6.79
TPSA169.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.49
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide?
The IUPAC name of potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide (CID 177356377) is potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide.
What is the SMILES notation for potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide?
The canonical SMILES for potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide is CC.CC.O=c1c2c1NCC2.[CH2-]CC(C(N)=O)N1OC(C)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(NF)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)ccc21.[K+].[OH-].
What is the InChIKey of potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide?
The InChIKey is NFKJHMQOJIXMAY-AOBWEGJISA-M. The full InChI is InChI=1S/C51H67F2N8O3.C5H5NO.2C2H6.K.H2O/c1-8-46(49(54)62)61-47-10-9-39(27-43(47)51(16-17-51)37(7)64-61)30-57-23-24-60(34(4)29-57)31-38-12-19-59(20-13-38)50(63)41-25-33(3)48(44(52)28-41)40-14-21-58(22-15-40)36(6)32(2)26-42-35(5)55-18-11-45(42)56-53;7-5-3-1-2-6-4(3)5;2*1-2;;/h9-11,14,18,25-28,34,36-38,46H,1,8,12-13,15-17,19-24,29-31H2,2-7H3,(H2,54,62)(H,55,56);6H,1-2H2;2*1-2H3;;1H2/q-1;;;;+1;/p-1/b32-26+;;;;;.
What are the key properties of potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide?
potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide has a molecular weight of 1089.49 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-azabicyclo[3.1.0]hex-1(5)-en-6-one;ethane;2-[6-[[4-[[1-[3-fluoro-4-[1-[(E)-4-[4-(fluoroamino)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl]butanamide;hydroxide is sourced from PubChem (CID 177356377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).