N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C66H51F2N7O4S2 — CID 130249261

IUPACN-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILES[H]/N=C(/C=C(\N)Cc1cc(C)c(NC(=O)c2cc3c(s2)-c2ccccc2N(C(=O)c2ccc(-c4c[nH]c5ccccc45)cc2)CC3)c(F)c1)c1ccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)cc1
InChIInChI=1S/C66H51F2N7O4S2/c1-37-10-9-14-51(67)59(37)72-63(76)57-33-44-27-29-75(56-17-8-5-13-49(56)61(44)80-57)66(79)43-24-20-41(21-25-43)53(70)35-46(69)31-39-30-38(2)60(52(68)32-39)73-64(77)58-34-45-26-28-74(55-16-7-4-12-48(55)62(45)81-58)65(78)42-22-18-40(19-23-42)50-36-71-54-15-6-3-11-47(50)54/h3-25,30,32-36,70-71H,26-29,31,69H2,1-2H3,(H,72,76)(H,73,77)/b46-35-,70-53-
InChIKeyUDQNXLOVRLRCRQ-QAYZOHORSA-N
MW1108.31 g/mol
LogP14.55
Rot. Bonds11

About N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130249261) has the molecular formula C66H51F2N7O4S2 and a molecular weight of 1108.31 g/mol. Its IUPAC name is N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130249261
Molecular FormulaC66H51F2N7O4S2
Molecular Weight1108.31 g/mol
Exact Mass1107.34
IUPAC NameN-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILES[H]/N=C(/C=C(\N)Cc1cc(C)c(NC(=O)c2cc3c(s2)-c2ccccc2N(C(=O)c2ccc(-c4c[nH]c5ccccc45)cc2)CC3)c(F)c1)c1ccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)cc1
InChIInChI=1S/C66H51F2N7O4S2/c1-37-10-9-14-51(67)59(37)72-63(76)57-33-44-27-29-75(56-17-8-5-13-49(56)61(44)80-57)66(79)43-24-20-41(21-25-43)53(70)35-46(69)31-39-30-38(2)60(52(68)32-39)73-64(77)58-34-45-26-28-74(55-16-7-4-12-48(55)62(45)81-58)65(78)42-22-18-40(19-23-42)50-36-71-54-15-6-3-11-47(50)54/h3-25,30,32-36,70-71H,26-29,31,69H2,1-2H3,(H,72,76)(H,73,77)/b46-35-,70-53-
InChIKeyUDQNXLOVRLRCRQ-QAYZOHORSA-N
XLogP14.55
TPSA164.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.31
LogP ≤ 514.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-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-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130249261) is N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is [H]/N=C(/C=C(\N)Cc1cc(C)c(NC(=O)c2cc3c(s2)-c2ccccc2N(C(=O)c2ccc(-c4c[nH]c5ccccc45)cc2)CC3)c(F)c1)c1ccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3ccccc32)cc1.
What is the InChIKey of N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is UDQNXLOVRLRCRQ-QAYZOHORSA-N. The full InChI is InChI=1S/C66H51F2N7O4S2/c1-37-10-9-14-51(67)59(37)72-63(76)57-33-44-27-29-75(56-17-8-5-13-49(56)61(44)80-57)66(79)43-24-20-41(21-25-43)53(70)35-46(69)31-39-30-38(2)60(52(68)32-39)73-64(77)58-34-45-26-28-74(55-16-7-4-12-48(55)62(45)81-58)65(78)42-22-18-40(19-23-42)50-36-71-54-15-6-3-11-47(50)54/h3-25,30,32-36,70-71H,26-29,31,69H2,1-2H3,(H,72,76)(H,73,77)/b46-35-,70-53-.
What are the key properties of N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 1108.31 g/mol, XLogP of 14.55, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-2-amino-4-[4-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-4-iminobut-2-enyl]-2-fluoro-6-methylphenyl]-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130249261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).