N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide

C29H37F2N7O3 — CID 25254154

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H]2CN3CCC2CC3)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C29H37F2N7O3/c1-36-23-15-32-28(35-25(23)38(17-29(30,31)27(36)40)20-6-4-3-5-7-20)34-21-9-8-19(14-24(21)41-2)26(39)33-22-16-37-12-10-18(22)11-13-37/h8-9,14-15,18,20,22H,3-7,10-13,16-17H2,1-2H3,(H,33,39)(H,32,34,35)/t22-/m1/s1
InChIKeyMZPDNQNTPXGXNU-JOCHJYFZSA-N
MW569.66 g/mol
LogP3.80
Rot. Bonds6

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide (PubChem CID 25254154) has the molecular formula C29H37F2N7O3 and a molecular weight of 569.66 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
PubChem CID25254154
Molecular FormulaC29H37F2N7O3
Molecular Weight569.66 g/mol
Exact Mass569.29
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H]2CN3CCC2CC3)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C29H37F2N7O3/c1-36-23-15-32-28(35-25(23)38(17-29(30,31)27(36)40)20-6-4-3-5-7-20)34-21-9-8-19(14-24(21)41-2)26(39)33-22-16-37-12-10-18(22)11-13-37/h8-9,14-15,18,20,22H,3-7,10-13,16-17H2,1-2H3,(H,33,39)(H,32,34,35)/t22-/m1/s1
InChIKeyMZPDNQNTPXGXNU-JOCHJYFZSA-N
XLogP3.80
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide (CID 25254154) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide is COc1cc(C(=O)N[C@@H]2CN3CCC2CC3)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?
The InChIKey is MZPDNQNTPXGXNU-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37F2N7O3/c1-36-23-15-32-28(35-25(23)38(17-29(30,31)27(36)40)20-6-4-3-5-7-20)34-21-9-8-19(14-24(21)41-2)26(39)33-22-16-37-12-10-18(22)11-13-37/h8-9,14-15,18,20,22H,3-7,10-13,16-17H2,1-2H3,(H,33,39)(H,32,34,35)/t22-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide has a molecular weight of 569.66 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide is sourced from PubChem (CID 25254154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).