9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine

C23H21ClFN5 — CID 13225520

IUPAC9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine
SMILESCN1CCN(c2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)CC1
InChIInChI=1S/C23H21ClFN5/c1-29-8-10-30(11-9-29)23-27-14-15-13-26-22(18-4-2-3-5-20(18)25)19-12-16(24)6-7-17(19)21(15)28-23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyDTXWWRDQDYMLGU-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.04
Rot. Bonds2

About 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine

9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine (PubChem CID 13225520) has the molecular formula C23H21ClFN5 and a molecular weight of 421.91 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine
PubChem CID13225520
Molecular FormulaC23H21ClFN5
Molecular Weight421.91 g/mol
Exact Mass421.15
IUPAC Name9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine
SMILESCN1CCN(c2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)CC1
InChIInChI=1S/C23H21ClFN5/c1-29-8-10-30(11-9-29)23-27-14-15-13-26-22(18-4-2-3-5-20(18)25)19-12-16(24)6-7-17(19)21(15)28-23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyDTXWWRDQDYMLGU-UHFFFAOYSA-N
XLogP4.04
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine (CID 13225520) is 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine is CN1CCN(c2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)CC1.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine?
The InChIKey is DTXWWRDQDYMLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5/c1-29-8-10-30(11-9-29)23-27-14-15-13-26-22(18-4-2-3-5-20(18)25)19-12-16(24)6-7-17(19)21(15)28-23/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine?
9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine has a molecular weight of 421.91 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine is sourced from PubChem (CID 13225520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).