4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

C28H29N3O — CID 137299209

IUPAC4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCC(C)c1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C28H29N3O/c1-19(2)28-29-26-15-17-31(18-22-8-5-7-20-6-3-4-9-24(20)22)16-14-25(26)27(30-28)21-10-12-23(32)13-11-21/h3-13,19,32H,14-18H2,1-2H3
InChIKeyJSQLSNKIPPQILP-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.73
Rot. Bonds4

About 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (PubChem CID 137299209) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
PubChem CID137299209
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCC(C)c1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C28H29N3O/c1-19(2)28-29-26-15-17-31(18-22-8-5-7-20-6-3-4-9-24(20)22)16-14-25(26)27(30-28)21-10-12-23(32)13-11-21/h3-13,19,32H,14-18H2,1-2H3
InChIKeyJSQLSNKIPPQILP-UHFFFAOYSA-N
XLogP5.73
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The IUPAC name of 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (CID 137299209) is 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.
What is the SMILES notation for 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The canonical SMILES for 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is CC(C)c1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccc3ccccc13)CC2.
What is the InChIKey of 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The InChIKey is JSQLSNKIPPQILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-19(2)28-29-26-15-17-31(18-22-8-5-7-20-6-3-4-9-24(20)22)16-14-25(26)27(30-28)21-10-12-23(32)13-11-21/h3-13,19,32H,14-18H2,1-2H3.
What are the key properties of 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol has a molecular weight of 423.56 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(naphthalen-1-ylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is sourced from PubChem (CID 137299209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).