4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

C48H61F2N11O5 — CID 167463477

IUPAC4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5cccc(N6CCC7(CCC(=O)NC7=O)C6)n5)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C48H61F2N11O5/c1-57-36-27-51-45(56-41(36)61(34-6-3-4-7-34)30-48(49,50)44(57)65)53-35-11-10-32(24-37(35)66-2)42(63)52-33-25-46(26-33)16-21-58(22-17-46)28-31-13-19-59(20-14-31)38-8-5-9-39(54-38)60-23-18-47(29-60)15-12-40(62)55-43(47)64/h5,8-11,24,27,31,33-34H,3-4,6-7,12-23,25-26,28-30H2,1-2H3,(H,52,63)(H,51,53,56)(H,55,62,64)
InChIKeyFOOAZNZDQSDHIY-UHFFFAOYSA-N
MW910.08 g/mol
LogP5.51
Rot. Bonds10

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (PubChem CID 167463477) has the molecular formula C48H61F2N11O5 and a molecular weight of 910.08 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
PubChem CID167463477
Molecular FormulaC48H61F2N11O5
Molecular Weight910.08 g/mol
Exact Mass909.48
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5cccc(N6CCC7(CCC(=O)NC7=O)C6)n5)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C48H61F2N11O5/c1-57-36-27-51-45(56-41(36)61(34-6-3-4-7-34)30-48(49,50)44(57)65)53-35-11-10-32(24-37(35)66-2)42(63)52-33-25-46(26-33)16-21-58(22-17-46)28-31-13-19-59(20-14-31)38-8-5-9-39(54-38)60-23-18-47(29-60)15-12-40(62)55-43(47)64/h5,8-11,24,27,31,33-34H,3-4,6-7,12-23,25-26,28-30H2,1-2H3,(H,52,63)(H,51,53,56)(H,55,62,64)
InChIKeyFOOAZNZDQSDHIY-UHFFFAOYSA-N
XLogP5.51
TPSA168.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.08
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?
The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (CID 167463477) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?
The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is COc1cc(C(=O)NC2CC3(CCN(CC4CCN(c5cccc(N6CCC7(CCC(=O)NC7=O)C6)n5)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.
What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?
The InChIKey is FOOAZNZDQSDHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61F2N11O5/c1-57-36-27-51-45(56-41(36)61(34-6-3-4-7-34)30-48(49,50)44(57)65)53-35-11-10-32(24-37(35)66-2)42(63)52-33-25-46(26-33)16-21-58(22-17-46)28-31-13-19-59(20-14-31)38-8-5-9-39(54-38)60-23-18-47(29-60)15-12-40(62)55-43(47)64/h5,8-11,24,27,31,33-34H,3-4,6-7,12-23,25-26,28-30H2,1-2H3,(H,52,63)(H,51,53,56)(H,55,62,64).
What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide has a molecular weight of 910.08 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 167463477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).