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Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C22H27N3O2 — CID 134791716

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCOc1ccc(-c2nc(C(C)C)nc3c2CCN(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C22H27N3O2/c1-14(2)21-23-19-11-13-25(22(26)16-4-5-16)12-10-18(19)20(24-21)15-6-8-17(27-3)9-7-15/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyFQXYWULPIDNTMJ-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.61
Rot. Bonds4

About Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 134791716) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound NameCyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID134791716
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namecyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCOc1ccc(-c2nc(C(C)C)nc3c2CCN(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C22H27N3O2/c1-14(2)21-23-19-11-13-25(22(26)16-4-5-16)12-10-18(19)20(24-21)15-6-8-17(27-3)9-7-15/h6-9,14,16H,4-5,10-13H2,1-3H3
InChIKeyFQXYWULPIDNTMJ-UHFFFAOYSA-N
XLogP3.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 134791716) is cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is COc1ccc(-c2nc(C(C)C)nc3c2CCN(C(=O)C2CC2)CC3)cc1.
What is the InChIKey of Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is FQXYWULPIDNTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14(2)21-23-19-11-13-25(22(26)16-4-5-16)12-10-18(19)20(24-21)15-6-8-17(27-3)9-7-15/h6-9,14,16H,4-5,10-13H2,1-3H3.
What are the key properties of Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 134791716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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