4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

C24H31N3O — CID 137299235

IUPAC4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESOc1ccc(-c2nc(C3CC3)nc3c2CCN(CC2CCCCC2)CC3)cc1
InChIInChI=1S/C24H31N3O/c28-20-10-8-18(9-11-20)23-21-12-14-27(16-17-4-2-1-3-5-17)15-13-22(21)25-24(26-23)19-6-7-19/h8-11,17,19,28H,1-7,12-16H2
InChIKeyFPNSILJSOUWBKT-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.71
Rot. Bonds4

About 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (PubChem CID 137299235) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
PubChem CID137299235
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESOc1ccc(-c2nc(C3CC3)nc3c2CCN(CC2CCCCC2)CC3)cc1
InChIInChI=1S/C24H31N3O/c28-20-10-8-18(9-11-20)23-21-12-14-27(16-17-4-2-1-3-5-17)15-13-22(21)25-24(26-23)19-6-7-19/h8-11,17,19,28H,1-7,12-16H2
InChIKeyFPNSILJSOUWBKT-UHFFFAOYSA-N
XLogP4.71
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The IUPAC name of 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (CID 137299235) is 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.
What is the SMILES notation for 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The canonical SMILES for 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is Oc1ccc(-c2nc(C3CC3)nc3c2CCN(CC2CCCCC2)CC3)cc1.
What is the InChIKey of 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The InChIKey is FPNSILJSOUWBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c28-20-10-8-18(9-11-20)23-21-12-14-27(16-17-4-2-1-3-5-17)15-13-22(21)25-24(26-23)19-6-7-19/h8-11,17,19,28H,1-7,12-16H2.
What are the key properties of 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol has a molecular weight of 377.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclohexylmethyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is sourced from PubChem (CID 137299235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).