(3R)-6-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 71657226

IUPAC(3R)-6-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]c3ccc(F)cc23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C27H23FN6O3/c1-29-26(35)24-12-19-18-10-16(28)2-4-20(18)33-23(19)14-34(24)27(36)25-15(6-9-37-25)13-32-17-3-5-21-22(11-17)31-8-7-30-21/h2-11,24,32-33H,12-14H2,1H3,(H,29,35)/t24-/m1/s1
InChIKeyNTPYLVKXPHQSRT-XMMPIXPASA-N
MW498.52 g/mol
LogP3.77
Rot. Bonds5

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

(3R)-6-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 71657226) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is (3R)-6-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)-6-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID71657226
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name(3R)-6-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]c3ccc(F)cc23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIInChI=1S/C27H23FN6O3/c1-29-26(35)24-12-19-18-10-16(28)2-4-20(18)33-23(19)14-34(24)27(36)25-15(6-9-37-25)13-32-17-3-5-21-22(11-17)31-8-7-30-21/h2-11,24,32-33H,12-14H2,1H3,(H,29,35)/t24-/m1/s1
InChIKeyNTPYLVKXPHQSRT-XMMPIXPASA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3R)-6-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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Related Compounds

(R)-N-Methyl-2-(3-((Quinoxalin-6-Ylamino)methyl)furan-2-Carbonyl)-2,3,4,9-Tetrahydro-1h-Pyrido[3,4-B]indole-3-Carboxamide
CID 71656932
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-furylmethyl)-1H-indole-7-carboxamide
CID 507850
1-(4-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506359
Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-4-yl-methyl)-quinolin-3-yl-carbamoyl]-methyl}-amide
CID 648592
2-[(2-Benzotriazol-1-yl-acetyl)-pyridin-3-ylmethyl-amino]-2-(2-fluoro-phenyl)-N-furan-2-ylmethyl-acetamide
CID 655796
2-[(2-Benzotriazol-1-yl-acetyl)-pyridin-3-ylmethyl-amino]-2-(4-fluoro-phenyl)-N-furan-2-ylmethyl-acetamide
CID 655858
2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2998186
N-Cyclohexyl-2-furan-2-yl-2-[(2-1H-indol-3-yl-acetyl)-o-tolyl-amino]-acetamide
CID 3190932
2-[(4-Acetylamino-phenyl)-(2-1H-indol-3-yl-acetyl)-amino]-N-cyclohexyl-2-furan-2-yl-acetamide
CID 3190935
N-[1-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-2-(3-pyridinyl)vinyl]-2-furamide
CID 5733077
N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 8083144
(1S,12bS)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44263641

Frequently Asked Questions

What is the IUPAC name of (3R)-6-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)-6-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 71657226) is (3R)-6-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)-6-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)-6-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]c3ccc(F)cc23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1.
What is the InChIKey of (3R)-6-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 NTPYLVKXPHQSRT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-29-26(35)24-12-19-18-10-16(28)2-4-20(18)33-23(19)14-34(24)27(36)25-15(6-9-37-25)13-32-17-3-5-21-22(11-17)31-8-7-30-21/h2-11,24,32-33H,12-14H2,1H3,(H,29,35)/t24-/m1/s1.
What are the key properties of (3R)-6-fluoro-N-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(3R)-6-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)-6-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 71657226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).