N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C27H30ClFN4O2 — CID 127054159

IUPACN-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESNCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C27H30ClFN4O2/c28-22-12-18(13-23(29)15-22)17-33-11-9-24(32-25(27(33)35)6-3-10-30)16-31-26(34)21-8-7-19-4-1-2-5-20(19)14-21/h1-2,4-5,7-8,12-15,24-25,32H,3,6,9-11,16-17,30H2,(H,31,34)/t24-,25-/m1/s1
InChIKeyCZZGONADCVJPNV-JWQCQUIFSA-N
MW497.01 g/mol
LogP3.86
Rot. Bonds8

About N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054159) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
PubChem CID127054159
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC NameN-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
SMILESNCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C27H30ClFN4O2/c28-22-12-18(13-23(29)15-22)17-33-11-9-24(32-25(27(33)35)6-3-10-30)16-31-26(34)21-8-7-19-4-1-2-5-20(19)14-21/h1-2,4-5,7-8,12-15,24-25,32H,3,6,9-11,16-17,30H2,(H,31,34)/t24-,25-/m1/s1
InChIKeyCZZGONADCVJPNV-JWQCQUIFSA-N
XLogP3.86
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054159) is N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(Cc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
The InChIKey is CZZGONADCVJPNV-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c28-22-12-18(13-23(29)15-22)17-33-11-9-24(32-25(27(33)35)6-3-10-30)16-31-26(34)21-8-7-19-4-1-2-5-20(19)14-21/h1-2,4-5,7-8,12-15,24-25,32H,3,6,9-11,16-17,30H2,(H,31,34)/t24-,25-/m1/s1.
What are the key properties of N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?
N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 497.01 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-3-(3-aminopropyl)-1-[(3-chloro-5-fluorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).