tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate

C37H54F2N8O5 — CID 177098330

IUPACtert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCC(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
InChIInChI=1S/C37H54F2N8O5/c1-23(2)47-22-37(38,39)33(49)45(7)29-20-40-34(43-31(29)47)42-28-14-9-25(19-30(28)51-8)32(48)41-26-10-12-27(13-11-26)44(6)21-24-15-17-46(18-16-24)35(50)52-36(3,4)5/h9,14,19-20,23-24,26-27H,10-13,15-18,21-22H2,1-8H3,(H,41,48)(H,40,42,43)
InChIKeyOYPSRISNOZGNGQ-UHFFFAOYSA-N
MW728.89 g/mol
LogP5.68
Rot. Bonds9

About tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 177098330) has the molecular formula C37H54F2N8O5 and a molecular weight of 728.89 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID177098330
Molecular FormulaC37H54F2N8O5
Molecular Weight728.89 g/mol
Exact Mass728.42
IUPAC Nametert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCC(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
InChIInChI=1S/C37H54F2N8O5/c1-23(2)47-22-37(38,39)33(49)45(7)29-20-40-34(43-31(29)47)42-28-14-9-25(19-30(28)51-8)32(48)41-26-10-12-27(13-11-26)44(6)21-24-15-17-46(18-16-24)35(50)52-36(3,4)5/h9,14,19-20,23-24,26-27H,10-13,15-18,21-22H2,1-8H3,(H,41,48)(H,40,42,43)
InChIKeyOYPSRISNOZGNGQ-UHFFFAOYSA-N
XLogP5.68
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate (CID 177098330) is tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate is COc1cc(C(=O)NC2CCC(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C.
What is the InChIKey of tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is OYPSRISNOZGNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54F2N8O5/c1-23(2)47-22-37(38,39)33(49)45(7)29-20-40-34(43-31(29)47)42-28-14-9-25(19-30(28)51-8)32(48)41-26-10-12-27(13-11-26)44(6)21-24-15-17-46(18-16-24)35(50)52-36(3,4)5/h9,14,19-20,23-24,26-27H,10-13,15-18,21-22H2,1-8H3,(H,41,48)(H,40,42,43).
What are the key properties of tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 728.89 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177098330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).