N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C30H27FN4O3S — CID 130247937

IUPACN-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N[C@@H]3CCOC3)n1)CC2
InChIInChI=1S/C30H27FN4O3S/c1-18-6-4-8-22(31)27(18)34-29(36)25-16-19-12-14-35(24-10-3-2-7-21(24)28(19)39-25)30(37)23-9-5-11-26(33-23)32-20-13-15-38-17-20/h2-11,16,20H,12-15,17H2,1H3,(H,32,33)(H,34,36)/t20-/m1/s1
InChIKeyCUKWMGCDUVVMDS-HXUWFJFHSA-N
MW542.64 g/mol
LogP5.91
Rot. Bonds5

About N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247937) has the molecular formula C30H27FN4O3S and a molecular weight of 542.64 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130247937
Molecular FormulaC30H27FN4O3S
Molecular Weight542.64 g/mol
Exact Mass542.18
IUPAC NameN-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N[C@@H]3CCOC3)n1)CC2
InChIInChI=1S/C30H27FN4O3S/c1-18-6-4-8-22(31)27(18)34-29(36)25-16-19-12-14-35(24-10-3-2-7-21(24)28(19)39-25)30(37)23-9-5-11-26(33-23)32-20-13-15-38-17-20/h2-11,16,20H,12-15,17H2,1H3,(H,32,33)(H,34,36)/t20-/m1/s1
InChIKeyCUKWMGCDUVVMDS-HXUWFJFHSA-N
XLogP5.91
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247937) is N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N[C@@H]3CCOC3)n1)CC2.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is CUKWMGCDUVVMDS-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27FN4O3S/c1-18-6-4-8-22(31)27(18)34-29(36)25-16-19-12-14-35(24-10-3-2-7-21(24)28(19)39-25)30(37)23-9-5-11-26(33-23)32-20-13-15-38-17-20/h2-11,16,20H,12-15,17H2,1H3,(H,32,33)(H,34,36)/t20-/m1/s1.
What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-6-[6-[[(3R)-oxolan-3-yl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130247937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).