(3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

C29H31ClFN5O4 — CID 130221084

IUPAC(3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCC[C@@H](N4Cc5ccc(Cl)cc5C4=O)C3)c(F)cc21
InChIInChI=1S/C29H31ClFN5O4/c1-16(2)36-25-12-23(31)24(11-22(25)27(38)35(29(36)40)13-17-5-6-17)32-28(39)33-9-3-4-20(15-33)34-14-18-7-8-19(30)10-21(18)26(34)37/h7-8,10-12,16-17,20H,3-6,9,13-15H2,1-2H3,(H,32,39)/t20-/m1/s1
InChIKeyAIKLTXFGYUWHPW-HXUWFJFHSA-N
MW568.05 g/mol
LogP4.60
Rot. Bonds5

About (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

(3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130221084) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
PubChem CID130221084
Molecular FormulaC29H31ClFN5O4
Molecular Weight568.05 g/mol
Exact Mass567.20
IUPAC Name(3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCC[C@@H](N4Cc5ccc(Cl)cc5C4=O)C3)c(F)cc21
InChIInChI=1S/C29H31ClFN5O4/c1-16(2)36-25-12-23(31)24(11-22(25)27(38)35(29(36)40)13-17-5-6-17)32-28(39)33-9-3-4-20(15-33)34-14-18-7-8-19(30)10-21(18)26(34)37/h7-8,10-12,16-17,20H,3-6,9,13-15H2,1-2H3,(H,32,39)/t20-/m1/s1
InChIKeyAIKLTXFGYUWHPW-HXUWFJFHSA-N
XLogP4.60
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.05
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (CID 130221084) is (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCC[C@@H](N4Cc5ccc(Cl)cc5C4=O)C3)c(F)cc21.
What is the InChIKey of (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?
The InChIKey is AIKLTXFGYUWHPW-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-16(2)36-25-12-23(31)24(11-22(25)27(38)35(29(36)40)13-17-5-6-17)32-28(39)33-9-3-4-20(15-33)34-14-18-7-8-19(30)10-21(18)26(34)37/h7-8,10-12,16-17,20H,3-6,9,13-15H2,1-2H3,(H,32,39)/t20-/m1/s1.
What are the key properties of (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?
(3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 568.05 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-chloro-3-oxo-1H-isoindol-2-yl)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130221084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).