N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide

C22H21N5O3 — CID 130299411

IUPACN-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2nnc(C3(c4ccccc4)CC3)o2)CCc2cccnc21
InChIInChI=1S/C22H21N5O3/c1-27-17-14(6-5-13-23-17)9-10-16(20(27)29)24-18(28)19-25-26-21(30-19)22(11-12-22)15-7-3-2-4-8-15/h2-8,13,16H,9-12H2,1H3,(H,24,28)/t16-/m1/s1
InChIKeyCGTIVBFJSCMIDA-MRXNPFEDSA-N
MW403.44 g/mol
LogP2.25
Rot. Bonds4

About N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide

N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130299411) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID130299411
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2nnc(C3(c4ccccc4)CC3)o2)CCc2cccnc21
InChIInChI=1S/C22H21N5O3/c1-27-17-14(6-5-13-23-17)9-10-16(20(27)29)24-18(28)19-25-26-21(30-19)22(11-12-22)15-7-3-2-4-8-15/h2-8,13,16H,9-12H2,1H3,(H,24,28)/t16-/m1/s1
InChIKeyCGTIVBFJSCMIDA-MRXNPFEDSA-N
XLogP2.25
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide (CID 130299411) is N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide is CN1C(=O)[C@H](NC(=O)c2nnc(C3(c4ccccc4)CC3)o2)CCc2cccnc21.
What is the InChIKey of N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is CGTIVBFJSCMIDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-17-14(6-5-13-23-17)9-10-16(20(27)29)24-18(28)19-25-26-21(30-19)22(11-12-22)15-7-3-2-4-8-15/h2-8,13,16H,9-12H2,1H3,(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide?
N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130299411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).