7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine

C44H41FN2 — CID 144907096

IUPAC7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine
SMILESC=C/C=C\c1c(C)c2ccccc2c2ccc(-c3ccc(/C=C(/C=C\C=C/C)C4=CCCN(F)C(C(=C)/C=C\C=C/C)=N4)cc3)cc12
InChIInChI=1S/C44H41FN2/c1-6-9-12-17-32(4)44-46-43(22-16-29-47(44)45)37(18-13-10-7-2)30-34-23-25-35(26-24-34)36-27-28-41-40-21-15-14-20-38(40)33(5)39(19-11-8-3)42(41)31-36/h6-15,17-28,30-31H,3-4,16,29H2,1-2,5H3/b9-6-,10-7-,17-12-,18-13-,19-11-,37-30-
InChIKeyGVVXJKTVUTWATM-JTNZHDMJSA-N
MW616.82 g/mol
LogP12.24
Rot. Bonds10

About 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine

7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine (PubChem CID 144907096) has the molecular formula C44H41FN2 and a molecular weight of 616.82 g/mol. Its IUPAC name is 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine.

Molecular Properties

Compound Name7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine
PubChem CID144907096
Molecular FormulaC44H41FN2
Molecular Weight616.82 g/mol
Exact Mass616.33
IUPAC Name7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine
SMILESC=C/C=C\c1c(C)c2ccccc2c2ccc(-c3ccc(/C=C(/C=C\C=C/C)C4=CCCN(F)C(C(=C)/C=C\C=C/C)=N4)cc3)cc12
InChIInChI=1S/C44H41FN2/c1-6-9-12-17-32(4)44-46-43(22-16-29-47(44)45)37(18-13-10-7-2)30-34-23-25-35(26-24-34)36-27-28-41-40-21-15-14-20-38(40)33(5)39(19-11-8-3)42(41)31-36/h6-15,17-28,30-31H,3-4,16,29H2,1-2,5H3/b9-6-,10-7-,17-12-,18-13-,19-11-,37-30-
InChIKeyGVVXJKTVUTWATM-JTNZHDMJSA-N
XLogP12.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.82
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine?
The IUPAC name of 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine (CID 144907096) is 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine.
What is the SMILES notation for 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine?
The canonical SMILES for 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine is C=C/C=C\c1c(C)c2ccccc2c2ccc(-c3ccc(/C=C(/C=C\C=C/C)C4=CCCN(F)C(C(=C)/C=C\C=C/C)=N4)cc3)cc12.
What is the InChIKey of 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine?
The InChIKey is GVVXJKTVUTWATM-JTNZHDMJSA-N. The full InChI is InChI=1S/C44H41FN2/c1-6-9-12-17-32(4)44-46-43(22-16-29-47(44)45)37(18-13-10-7-2)30-34-23-25-35(26-24-34)36-27-28-41-40-21-15-14-20-38(40)33(5)39(19-11-8-3)42(41)31-36/h6-15,17-28,30-31H,3-4,16,29H2,1-2,5H3/b9-6-,10-7-,17-12-,18-13-,19-11-,37-30-.
What are the key properties of 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine?
7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine has a molecular weight of 616.82 g/mol, XLogP of 12.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine is sourced from PubChem (CID 144907096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).