6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione

C34H31F2N7O3 — CID 166494619

IUPAC6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione
SMILESCn1c(-c2cc3ccc(-c4ccc5[nH]c(=O)[nH]c(=O)c5c4)cc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c21
InChIInChI=1S/C34H31F2N7O3/c1-41-30-25(36)9-21(33(45)42-15-22(35)13-23(37)16-42)10-27(30)38-31(41)29-12-20-5-4-19(11-28(20)43(29)14-17-2-3-17)18-6-7-26-24(8-18)32(44)40-34(46)39-26/h4-12,17,22-23H,2-3,13-16,37H2,1H3,(H2,39,40,44,46)/t22-,23-/m1/s1
InChIKeyQJACNYBWFSVYLP-DHIUTWEWSA-N
MW623.66 g/mol
LogP4.45
Rot. Bonds5

About 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione

6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione (PubChem CID 166494619) has the molecular formula C34H31F2N7O3 and a molecular weight of 623.66 g/mol. Its IUPAC name is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione
PubChem CID166494619
Molecular FormulaC34H31F2N7O3
Molecular Weight623.66 g/mol
Exact Mass623.25
IUPAC Name6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione
SMILESCn1c(-c2cc3ccc(-c4ccc5[nH]c(=O)[nH]c(=O)c5c4)cc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c21
InChIInChI=1S/C34H31F2N7O3/c1-41-30-25(36)9-21(33(45)42-15-22(35)13-23(37)16-42)10-27(30)38-31(41)29-12-20-5-4-19(11-28(20)43(29)14-17-2-3-17)18-6-7-26-24(8-18)32(44)40-34(46)39-26/h4-12,17,22-23H,2-3,13-16,37H2,1H3,(H2,39,40,44,46)/t22-,23-/m1/s1
InChIKeyQJACNYBWFSVYLP-DHIUTWEWSA-N
XLogP4.45
TPSA134.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.66
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione (CID 166494619) is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione is Cn1c(-c2cc3ccc(-c4ccc5[nH]c(=O)[nH]c(=O)c5c4)cc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c21.
What is the InChIKey of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione?
The InChIKey is QJACNYBWFSVYLP-DHIUTWEWSA-N. The full InChI is InChI=1S/C34H31F2N7O3/c1-41-30-25(36)9-21(33(45)42-15-22(35)13-23(37)16-42)10-27(30)38-31(41)29-12-20-5-4-19(11-28(20)43(29)14-17-2-3-17)18-6-7-26-24(8-18)32(44)40-34(46)39-26/h4-12,17,22-23H,2-3,13-16,37H2,1H3,(H2,39,40,44,46)/t22-,23-/m1/s1.
What are the key properties of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione?
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione has a molecular weight of 623.66 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166494619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).