(3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C27H23FN6O3 — CID 71657330

IUPAC(3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3cccc(F)c23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C27H23FN6O3/c1-29-26(35)23-12-17-22(33-20-4-2-3-18(28)24(17)20)14-34(23)27(36)25-15(7-10-37-25)13-32-16-5-6-19-21(11-16)31-9-8-30-19/h2-11,23,32-33H,12-14H2,1H3,(H,29,35)/t23-/m1/s1
InChIKeyOKGXVMIZLZBIIY-HSZRJFAPSA-N
MW498.52 g/mol
LogP3.77
Rot. Bonds5

About (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 71657330) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID71657330
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name(3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3cccc(F)c23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C27H23FN6O3/c1-29-26(35)23-12-17-22(33-20-4-2-3-18(28)24(17)20)14-34(23)27(36)25-15(7-10-37-25)13-32-16-5-6-19-21(11-16)31-9-8-30-19/h2-11,23,32-33H,12-14H2,1H3,(H,29,35)/t23-/m1/s1
InChIKeyOKGXVMIZLZBIIY-HSZRJFAPSA-N
XLogP3.77
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 71657330) is (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CNC(=O)[C@H]1Cc2c([nH]c3cccc(F)c23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1.
What is the InChIKey of (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is OKGXVMIZLZBIIY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-29-26(35)23-12-17-22(33-20-4-2-3-18(28)24(17)20)14-34(23)27(36)25-15(7-10-37-25)13-32-16-5-6-19-21(11-16)31-9-8-30-19/h2-11,23,32-33H,12-14H2,1H3,(H,29,35)/t23-/m1/s1.
What are the key properties of (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 71657330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).