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

C51H68F2N8O3 — CID 177356378

IUPAC2-[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
SMILESCCC(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
InChIInChI=1S/C51H68F2N8O3/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/h9-11,14,18,25-28,34,36-38,46H,8,12-13,15-17,19-24,29-31H2,1-7H3,(H2,54,62)(H,55,56)/b32-26+
InChIKeyDYWDHFOZTVWEIU-HMZBKAONSA-N
MW879.15 g/mol
LogP8.21
Rot. Bonds13

About 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

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 (PubChem CID 177356378) has the molecular formula C51H68F2N8O3 and a molecular weight of 879.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177356378
Molecular FormulaC51H68F2N8O3
Molecular Weight879.15 g/mol
Exact Mass878.54
IUPAC Name2-[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
SMILESCCC(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
InChIInChI=1S/C51H68F2N8O3/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/h9-11,14,18,25-28,34,36-38,46H,8,12-13,15-17,19-24,29-31H2,1-7H3,(H2,54,62)(H,55,56)/b32-26+
InChIKeyDYWDHFOZTVWEIU-HMZBKAONSA-N
XLogP8.21
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.15
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 177356378) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(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.
What is the InChIKey of 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?
The InChIKey is DYWDHFOZTVWEIU-HMZBKAONSA-N. The full InChI is InChI=1S/C51H68F2N8O3/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/h9-11,14,18,25-28,34,36-38,46H,8,12-13,15-17,19-24,29-31H2,1-7H3,(H2,54,62)(H,55,56)/b32-26+.
What are the key properties of 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?
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 has a molecular weight of 879.15 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177356378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).