(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid

C30H21F2N3O4 — CID 146615250

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc3c4c(ccnc24)CCO3)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C30H21F2N3O4/c31-21-4-1-5-22(32)26(21)29(36)35-23(30(37)38)15-17-6-7-19(27-18(17)3-2-12-33-27)20-8-9-24-25-16(11-14-39-24)10-13-34-28(20)25/h1-10,12-13,23H,11,14-15H2,(H,35,36)(H,37,38)/t23-/m0/s1
InChIKeyAZKCKSVMRZTCDB-QHCPKHFHSA-N
MW525.51 g/mol
LogP5.09
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid (PubChem CID 146615250) has the molecular formula C30H21F2N3O4 and a molecular weight of 525.51 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid
PubChem CID146615250
Molecular FormulaC30H21F2N3O4
Molecular Weight525.51 g/mol
Exact Mass525.15
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc3c4c(ccnc24)CCO3)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C30H21F2N3O4/c31-21-4-1-5-22(32)26(21)29(36)35-23(30(37)38)15-17-6-7-19(27-18(17)3-2-12-33-27)20-8-9-24-25-16(11-14-39-24)10-13-34-28(20)25/h1-10,12-13,23H,11,14-15H2,(H,35,36)(H,37,38)/t23-/m0/s1
InChIKeyAZKCKSVMRZTCDB-QHCPKHFHSA-N
XLogP5.09
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid (CID 146615250) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccc3c4c(ccnc24)CCO3)c2ncccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid?
The InChIKey is AZKCKSVMRZTCDB-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H21F2N3O4/c31-21-4-1-5-22(32)26(21)29(36)35-23(30(37)38)15-17-6-7-19(27-18(17)3-2-12-33-27)20-8-9-24-25-16(11-14-39-24)10-13-34-28(20)25/h1-10,12-13,23H,11,14-15H2,(H,35,36)(H,37,38)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid has a molecular weight of 525.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).