(2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C23H27ClFN5O — CID 59670525

IUPAC(2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C23H27ClFN5O/c24-18-5-2-6-19(25)21(18)22(31)29-9-7-16-15-26-23(27-20(16)8-10-29)30-13-11-28(12-14-30)17-3-1-4-17/h2,5-6,15,17H,1,3-4,7-14H2
InChIKeyBEEAMPGEZXHTHF-UHFFFAOYSA-N
MW443.95 g/mol
LogP3.18
Rot. Bonds3

About (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

(2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 59670525) has the molecular formula C23H27ClFN5O and a molecular weight of 443.95 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID59670525
Molecular FormulaC23H27ClFN5O
Molecular Weight443.95 g/mol
Exact Mass443.19
IUPAC Name(2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C23H27ClFN5O/c24-18-5-2-6-19(25)21(18)22(31)29-9-7-16-15-26-23(27-20(16)8-10-29)30-13-11-28(12-14-30)17-3-1-4-17/h2,5-6,15,17H,1,3-4,7-14H2
InChIKeyBEEAMPGEZXHTHF-UHFFFAOYSA-N
XLogP3.18
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 59670525) is (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is O=C(c1c(F)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is BEEAMPGEZXHTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O/c24-18-5-2-6-19(25)21(18)22(31)29-9-7-16-15-26-23(27-20(16)8-10-29)30-13-11-28(12-14-30)17-3-1-4-17/h2,5-6,15,17H,1,3-4,7-14H2.
What are the key properties of (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
(2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 443.95 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 59670525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).