N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline

C45H36N4O2 — CID 166960172

IUPACN-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline
SMILESC1=C[C@H](c2nc3ccccc3o2)CC=C1N(C1=CC=C(C2=CCC=C3Oc4ccccc4C3C2)CC1)c1ccc(-c2cn3ccccc3n2)cc1
InChIInChI=1S/C45H36N4O2/c1-3-11-41-37(9-1)38-28-33(8-7-13-42(38)50-41)30-15-21-34(22-16-30)49(35-23-17-31(18-24-35)40-29-48-27-6-5-14-44(48)46-40)36-25-19-32(20-26-36)45-47-39-10-2-4-12-43(39)51-45/h1-6,8-15,17-19,21,23-27,29,32,38H,7,16,20,22,28H2/t32-,38?/m0/s1
InChIKeyNPNSLUDXMHWRPD-MDYKADOQSA-N
MW664.81 g/mol
LogP10.96
Rot. Bonds6

About N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline

N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline (PubChem CID 166960172) has the molecular formula C45H36N4O2 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline.

Molecular Properties

Compound NameN-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline
PubChem CID166960172
Molecular FormulaC45H36N4O2
Molecular Weight664.81 g/mol
Exact Mass664.28
IUPAC NameN-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline
SMILESC1=C[C@H](c2nc3ccccc3o2)CC=C1N(C1=CC=C(C2=CCC=C3Oc4ccccc4C3C2)CC1)c1ccc(-c2cn3ccccc3n2)cc1
InChIInChI=1S/C45H36N4O2/c1-3-11-41-37(9-1)38-28-33(8-7-13-42(38)50-41)30-15-21-34(22-16-30)49(35-23-17-31(18-24-35)40-29-48-27-6-5-14-44(48)46-40)36-25-19-32(20-26-36)45-47-39-10-2-4-12-43(39)51-45/h1-6,8-15,17-19,21,23-27,29,32,38H,7,16,20,22,28H2/t32-,38?/m0/s1
InChIKeyNPNSLUDXMHWRPD-MDYKADOQSA-N
XLogP10.96
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline?
The IUPAC name of N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline (CID 166960172) is N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline.
What is the SMILES notation for N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline?
The canonical SMILES for N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline is C1=C[C@H](c2nc3ccccc3o2)CC=C1N(C1=CC=C(C2=CCC=C3Oc4ccccc4C3C2)CC1)c1ccc(-c2cn3ccccc3n2)cc1.
What is the InChIKey of N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline?
The InChIKey is NPNSLUDXMHWRPD-MDYKADOQSA-N. The full InChI is InChI=1S/C45H36N4O2/c1-3-11-41-37(9-1)38-28-33(8-7-13-42(38)50-41)30-15-21-34(22-16-30)49(35-23-17-31(18-24-35)40-29-48-27-6-5-14-44(48)46-40)36-25-19-32(20-26-36)45-47-39-10-2-4-12-43(39)51-45/h1-6,8-15,17-19,21,23-27,29,32,38H,7,16,20,22,28H2/t32-,38?/m0/s1.
What are the key properties of N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline?
N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline has a molecular weight of 664.81 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline is sourced from PubChem (CID 166960172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).