2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide

C35H62F2N8O3 — CID 123431356

IUPAC2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
SMILESCCCC(CC)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C4COC4)CC3)CC2)C(C)N(C)CC(F)CC1
InChIInChI=1S/C35H62F2N8O3/c1-5-7-24(6-2)29-9-8-26(36)20-42(4)23(3)31(33(38)40-29)34(46)41-30-19-39-18-28(37)32(30)44-12-10-25(11-13-44)35(47)45-16-14-43(15-17-45)27-21-48-22-27/h23-28,30-33,39H,5-22,38H2,1-4H3,(H,41,46)
InChIKeySRAVITCKSAKOQF-UHFFFAOYSA-N
MW680.93 g/mol
LogP1.66
Rot. Bonds9

About 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide

2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide (PubChem CID 123431356) has the molecular formula C35H62F2N8O3 and a molecular weight of 680.93 g/mol. Its IUPAC name is 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide.

Molecular Properties

Compound Name2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
PubChem CID123431356
Molecular FormulaC35H62F2N8O3
Molecular Weight680.93 g/mol
Exact Mass680.49
IUPAC Name2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
SMILESCCCC(CC)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C4COC4)CC3)CC2)C(C)N(C)CC(F)CC1
InChIInChI=1S/C35H62F2N8O3/c1-5-7-24(6-2)29-9-8-26(36)20-42(4)23(3)31(33(38)40-29)34(46)41-30-19-39-18-28(37)32(30)44-12-10-25(11-13-44)35(47)45-16-14-43(15-17-45)27-21-48-22-27/h23-28,30-33,39H,5-22,38H2,1-4H3,(H,41,46)
InChIKeySRAVITCKSAKOQF-UHFFFAOYSA-N
XLogP1.66
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.93
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide with MolForge

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Related Compounds

N-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)piperidin-3-yl]-2-amino-7-fluoro-4,5-dimethyl-10-propan-2-yl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
CID 123359879
16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide
CID 123486970
4-amino-9-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
CID 123516058
3,3-diamino-2-(1-butan-2-ylidene-3-ethyl-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123740843
2-amino-7-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
CID 123913900
9-amino-N-[5-butyl-5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-13-fluoro-6,11-dimethyl-1,8-diazabicyclo[5.4.4]pentadec-7-ene-10-carboxamide
CID 124003805
12-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-7-methyl-2,11-diazabicyclo[8.3.1]tetradec-10-ene-13-carboxamide
CID 124015223
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CID 134321911
3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321952
2-amino-7-fluoro-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-9-hexyl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
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2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide
CID 138645680
2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide
CID 155150578

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide?
The IUPAC name of 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide (CID 123431356) is 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide.
What is the SMILES notation for 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide?
The canonical SMILES for 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide is CCCC(CC)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C4COC4)CC3)CC2)C(C)N(C)CC(F)CC1.
What is the InChIKey of 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide?
The InChIKey is SRAVITCKSAKOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62F2N8O3/c1-5-7-24(6-2)29-9-8-26(36)20-42(4)23(3)31(33(38)40-29)34(46)41-30-19-39-18-28(37)32(30)44-12-10-25(11-13-44)35(47)45-16-14-43(15-17-45)27-21-48-22-27/h23-28,30-33,39H,5-22,38H2,1-4H3,(H,41,46).
What are the key properties of 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide?
2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide has a molecular weight of 680.93 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-10-hexan-3-yl-4,5-dimethyl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide is sourced from PubChem (CID 123431356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).