N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

C38H37F2N7O2 — CID 54531976

IUPACN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1
InChIInChI=1S/C38H37F2N7O2/c39-38(40,15-6-7-17-46-18-20-49-21-19-46)16-14-36(48)43-28-12-13-33-31(22-28)37(42-26-41-33)44-34-23-35-32(29-10-4-5-11-30(29)34)25-47(45-35)24-27-8-2-1-3-9-27/h1-5,8-14,16,22-23,25-26H,6-7,15,17-21,24H2,(H,43,48)(H,41,42,44)
InChIKeyYXEIPMHPJWBQPG-UHFFFAOYSA-N
MW661.76 g/mol
LogP7.56
Rot. Bonds12

About N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (PubChem CID 54531976) has the molecular formula C38H37F2N7O2 and a molecular weight of 661.76 g/mol. Its IUPAC name is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.

Molecular Properties

Compound NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
PubChem CID54531976
Molecular FormulaC38H37F2N7O2
Molecular Weight661.76 g/mol
Exact Mass661.30
IUPAC NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1
InChIInChI=1S/C38H37F2N7O2/c39-38(40,15-6-7-17-46-18-20-49-21-19-46)16-14-36(48)43-28-12-13-33-31(22-28)37(42-26-41-33)44-34-23-35-32(29-10-4-5-11-30(29)34)25-47(45-35)24-27-8-2-1-3-9-27/h1-5,8-14,16,22-23,25-26H,6-7,15,17-21,24H2,(H,43,48)(H,41,42,44)
InChIKeyYXEIPMHPJWBQPG-UHFFFAOYSA-N
XLogP7.56
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (CID 54531976) is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.
What is the SMILES notation for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The canonical SMILES for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1.
What is the InChIKey of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The InChIKey is YXEIPMHPJWBQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N7O2/c39-38(40,15-6-7-17-46-18-20-49-21-19-46)16-14-36(48)43-28-12-13-33-31(22-28)37(42-26-41-33)44-34-23-35-32(29-10-4-5-11-30(29)34)25-47(45-35)24-27-8-2-1-3-9-27/h1-5,8-14,16,22-23,25-26H,6-7,15,17-21,24H2,(H,43,48)(H,41,42,44).
What are the key properties of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide has a molecular weight of 661.76 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is sourced from PubChem (CID 54531976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).