(3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C35H34FN5O2 — CID 153379979

IUPAC(3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@H]3CNc5ccc(F)cc5N(Cc5ccccc5)C3=O)C4)cc2)CC1
InChIInChI=1S/C35H34FN5O2/c1-38-15-17-39(18-16-38)29-12-9-25(10-13-29)26-7-8-27-23-41(34(42)30(27)19-26)33-21-37-31-14-11-28(36)20-32(31)40(35(33)43)22-24-5-3-2-4-6-24/h2-14,19-20,33,37H,15-18,21-23H2,1H3/t33-/m0/s1
InChIKeyZPRMTYKYNCORJC-XIFFEERXSA-N
MW575.69 g/mol
LogP5.23
Rot. Bonds5

About (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one

(3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 153379979) has the molecular formula C35H34FN5O2 and a molecular weight of 575.69 g/mol. Its IUPAC name is (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID153379979
Molecular FormulaC35H34FN5O2
Molecular Weight575.69 g/mol
Exact Mass575.27
IUPAC Name(3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@H]3CNc5ccc(F)cc5N(Cc5ccccc5)C3=O)C4)cc2)CC1
InChIInChI=1S/C35H34FN5O2/c1-38-15-17-39(18-16-38)29-12-9-25(10-13-29)26-7-8-27-23-41(34(42)30(27)19-26)33-21-37-31-14-11-28(36)20-32(31)40(35(33)43)22-24-5-3-2-4-6-24/h2-14,19-20,33,37H,15-18,21-23H2,1H3/t33-/m0/s1
InChIKeyZPRMTYKYNCORJC-XIFFEERXSA-N
XLogP5.23
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 153379979) is (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@H]3CNc5ccc(F)cc5N(Cc5ccccc5)C3=O)C4)cc2)CC1.
What is the InChIKey of (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is ZPRMTYKYNCORJC-XIFFEERXSA-N. The full InChI is InChI=1S/C35H34FN5O2/c1-38-15-17-39(18-16-38)29-12-9-25(10-13-29)26-7-8-27-23-41(34(42)30(27)19-26)33-21-37-31-14-11-28(36)20-32(31)40(35(33)43)22-24-5-3-2-4-6-24/h2-14,19-20,33,37H,15-18,21-23H2,1H3/t33-/m0/s1.
What are the key properties of (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
(3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 575.69 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 153379979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).