2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide

C33H40FN5O7S — CID 177115514

About 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide

2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide (PubChem CID 177115514) has the molecular formula C33H40FN5O7S and a molecular weight of 669.78 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
• PubChem CID: 177115514
• Molecular Formula: C33H40FN5O7S
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.26
• IUPAC Name: 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
• SMILES: COC[C@H]1CN(c2cc(C)c3c4c(c(=O)oc3c2C)CN(C(=O)c2ccc(C(N)=O)c(S(=O)(=O)N3CC[C@H](F)C3)c2)CC4)CCN1C
• InChI: InChI=1S/C33H40FN5O7S/c1-19-13-27(37-12-11-36(3)23(16-37)18-45-4)20(2)30-29(19)24-8-9-38(17-26(24)33(42)46-30)32(41)21-5-6-25(31(35)40)28(14-21)47(43,44)39-10-7-22(34)15-39/h5-6,13-14,22-23H,7-12,15-18H2,1-4H3,(H2,35,40)/t22-,23+/m0/s1
• InChIKey: VRELUMVOMXUUPJ-XZOQPEGZSA-N
• XLogP: 2.21
• TPSA: 146.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?

The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide (CID 177115514) is 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide.

What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?

The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide is COC[C@H]1CN(c2cc(C)c3c4c(c(=O)oc3c2C)CN(C(=O)c2ccc(C(N)=O)c(S(=O)(=O)N3CC[C@H](F)C3)c2)CC4)CCN1C.

What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?

The InChIKey is VRELUMVOMXUUPJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H40FN5O7S/c1-19-13-27(37-12-11-36(3)23(16-37)18-45-4)20(2)30-29(19)24-8-9-38(17-26(24)33(42)46-30)32(41)21-5-6-25(31(35)40)28(14-21)47(43,44)39-10-7-22(34)15-39/h5-6,13-14,22-23H,7-12,15-18H2,1-4H3,(H2,35,40)/t22-,23+/m0/s1.

What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?

2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide has a molecular weight of 669.78 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 177115514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).