2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C17H21N3O3 — CID 72915338

IUPAC2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1cc(-c2nc3c([nH]2)CCCNC3=O)ccc1OC(C)C
InChIInChI=1S/C17H21N3O3/c1-10(2)23-13-7-6-11(9-14(13)22-3)16-19-12-5-4-8-18-17(21)15(12)20-16/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyNFFFGPNZWFNJCO-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.55
Rot. Bonds4

About 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72915338) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72915338
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1cc(-c2nc3c([nH]2)CCCNC3=O)ccc1OC(C)C
InChIInChI=1S/C17H21N3O3/c1-10(2)23-13-7-6-11(9-14(13)22-3)16-19-12-5-4-8-18-17(21)15(12)20-16/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyNFFFGPNZWFNJCO-UHFFFAOYSA-N
XLogP2.55
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72915338) is 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1cc(-c2nc3c([nH]2)CCCNC3=O)ccc1OC(C)C.
What is the InChIKey of 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is NFFFGPNZWFNJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)23-13-7-6-11(9-14(13)22-3)16-19-12-5-4-8-18-17(21)15(12)20-16/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 315.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72915338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).