4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C27H29N3O5 — CID 70853769

IUPAC4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)NC3=CC=CCC3)nc2)CC1
InChIInChI=1S/C27H29N3O5/c31-26(32)18-6-9-21(10-7-18)35-22-11-12-23(28-17-22)19-8-13-24-25(16-19)34-15-14-30(24)27(33)29-20-4-2-1-3-5-20/h1-2,4,8,11-13,16-18,21H,3,5-7,9-10,14-15H2,(H,29,33)(H,31,32)
InChIKeyLLSLQJNAMPLPHU-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.91
Rot. Bonds5

About 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 70853769) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID70853769
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)NC3=CC=CCC3)nc2)CC1
InChIInChI=1S/C27H29N3O5/c31-26(32)18-6-9-21(10-7-18)35-22-11-12-23(28-17-22)19-8-13-24-25(16-19)34-15-14-30(24)27(33)29-20-4-2-1-3-5-20/h1-2,4,8,11-13,16-18,21H,3,5-7,9-10,14-15H2,(H,29,33)(H,31,32)
InChIKeyLLSLQJNAMPLPHU-UHFFFAOYSA-N
XLogP4.91
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 70853769) is 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)NC3=CC=CCC3)nc2)CC1.
What is the InChIKey of 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is LLSLQJNAMPLPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c31-26(32)18-6-9-21(10-7-18)35-22-11-12-23(28-17-22)19-8-13-24-25(16-19)34-15-14-30(24)27(33)29-20-4-2-1-3-5-20/h1-2,4,8,11-13,16-18,21H,3,5-7,9-10,14-15H2,(H,29,33)(H,31,32).
What are the key properties of 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(cyclohexa-1,3-dien-1-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70853769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).