N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C23H23N3O4 — CID 162645588

IUPACN-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(OC)c4)cc3C2)c1
InChIInChI=1S/C23H23N3O4/c1-28-20-5-3-4-19(14-20)25-23(27)26-10-11-30-21-7-6-16(12-18(21)15-26)17-8-9-24-22(13-17)29-2/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,27)
InChIKeyUQMQNSCNXGOFFT-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.19
Rot. Bonds4

About N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162645588) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162645588
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(OC)c4)cc3C2)c1
InChIInChI=1S/C23H23N3O4/c1-28-20-5-3-4-19(14-20)25-23(27)26-10-11-30-21-7-6-16(12-18(21)15-26)17-8-9-24-22(13-17)29-2/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,27)
InChIKeyUQMQNSCNXGOFFT-UHFFFAOYSA-N
XLogP4.19
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162645588) is N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(OC)c4)cc3C2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is UQMQNSCNXGOFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-28-20-5-3-4-19(14-20)25-23(27)26-10-11-30-21-7-6-16(12-18(21)15-26)17-8-9-24-22(13-17)29-2/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,27).
What are the key properties of N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-7-(2-methoxy-4-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162645588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).