N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide

C31H31FN6O3 — CID 154987332

IUPACN-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(C2=NC(Nc3ccc(O)c(N4CCCOCC4)c3)=NC=C(Nc3ccccc3)C2)c1
InChIInChI=1S/C31H31FN6O3/c1-2-30(40)35-25-16-21(15-22(32)17-25)27-18-26(34-23-7-4-3-5-8-23)20-33-31(37-27)36-24-9-10-29(39)28(19-24)38-11-6-13-41-14-12-38/h2-5,7-10,15-17,19-20,34,39H,1,6,11-14,18H2,(H,33,36)(H,35,40)
InChIKeyVLHNMRAGQAIDGR-UHFFFAOYSA-N
MW554.63 g/mol
LogP5.50
Rot. Bonds7

About N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide

N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide (PubChem CID 154987332) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide
PubChem CID154987332
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC NameN-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(C2=NC(Nc3ccc(O)c(N4CCCOCC4)c3)=NC=C(Nc3ccccc3)C2)c1
InChIInChI=1S/C31H31FN6O3/c1-2-30(40)35-25-16-21(15-22(32)17-25)27-18-26(34-23-7-4-3-5-8-23)20-33-31(37-27)36-24-9-10-29(39)28(19-24)38-11-6-13-41-14-12-38/h2-5,7-10,15-17,19-20,34,39H,1,6,11-14,18H2,(H,33,36)(H,35,40)
InChIKeyVLHNMRAGQAIDGR-UHFFFAOYSA-N
XLogP5.50
TPSA110.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
CID 118361419
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158230179
N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 154987259
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361655
N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide
CID 122475643
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide
CID 122475611

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide (CID 154987332) is N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(C2=NC(Nc3ccc(O)c(N4CCCOCC4)c3)=NC=C(Nc3ccccc3)C2)c1.
What is the InChIKey of N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide?
The InChIKey is VLHNMRAGQAIDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-2-30(40)35-25-16-21(15-22(32)17-25)27-18-26(34-23-7-4-3-5-8-23)20-33-31(37-27)36-24-9-10-29(39)28(19-24)38-11-6-13-41-14-12-38/h2-5,7-10,15-17,19-20,34,39H,1,6,11-14,18H2,(H,33,36)(H,35,40).
What are the key properties of N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide?
N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide has a molecular weight of 554.63 g/mol, XLogP of 5.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-anilino-2-[4-hydroxy-3-(1,4-oxazepan-4-yl)anilino]-5H-1,3-diazepin-4-yl]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 154987332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).