1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C29H27F2N5O2 — CID 66811353

IUPAC1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESO=C(C=C1CCC(c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H27F2N5O2/c30-23-6-1-5-22(26(23)31)18-8-9-20(27-19(16-18)4-2-12-32-27)17-25(37)35-14-10-21(11-15-35)36-24-7-3-13-33-28(24)34-29(36)38/h1-7,12-13,17-18,21H,8-11,14-16H2,(H,33,34,38)
InChIKeyDOACZNGFXPUTGU-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.76
Rot. Bonds3

About 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 66811353) has the molecular formula C29H27F2N5O2 and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID66811353
Molecular FormulaC29H27F2N5O2
Molecular Weight515.56 g/mol
Exact Mass515.21
IUPAC Name1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESO=C(C=C1CCC(c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H27F2N5O2/c30-23-6-1-5-22(26(23)31)18-8-9-20(27-19(16-18)4-2-12-32-27)17-25(37)35-14-10-21(11-15-35)36-24-7-3-13-33-28(24)34-29(36)38/h1-7,12-13,17-18,21H,8-11,14-16H2,(H,33,34,38)
InChIKeyDOACZNGFXPUTGU-UHFFFAOYSA-N
XLogP4.76
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 66811353) is 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is O=C(C=C1CCC(c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is DOACZNGFXPUTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c30-23-6-1-5-22(26(23)31)18-8-9-20(27-19(16-18)4-2-12-32-27)17-25(37)35-14-10-21(11-15-35)36-24-7-3-13-33-28(24)34-29(36)38/h1-7,12-13,17-18,21H,8-11,14-16H2,(H,33,34,38).
What are the key properties of 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?
1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 515.56 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[6-(2,3-difluorophenyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-ylidene]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 66811353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).