cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

C27H27N3O5 — CID 67995764

IUPACcis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC[C@H]4C[C@@H]4C(=O)O)nc3)cc2O1
InChIInChI=1S/C27H27N3O5/c1-2-21-15-30(27(33)29-20-6-4-3-5-7-20)23-10-8-17(13-24(23)35-21)18-9-11-25(28-14-18)34-16-19-12-22(19)26(31)32/h3-11,13-14,19,21-22H,2,12,15-16H2,1H3,(H,29,33)(H,31,32)/t19-,21?,22+/m1/s1
InChIKeyDSCRPKKTYZZEQD-QOMKKIOMSA-N
MW473.53 g/mol
LogP5.06
Rot. Bonds7

About cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 67995764) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID67995764
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namecis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC[C@H]4C[C@@H]4C(=O)O)nc3)cc2O1
InChIInChI=1S/C27H27N3O5/c1-2-21-15-30(27(33)29-20-6-4-3-5-7-20)23-10-8-17(13-24(23)35-21)18-9-11-25(28-14-18)34-16-19-12-22(19)26(31)32/h3-11,13-14,19,21-22H,2,12,15-16H2,1H3,(H,29,33)(H,31,32)/t19-,21?,22+/m1/s1
InChIKeyDSCRPKKTYZZEQD-QOMKKIOMSA-N
XLogP5.06
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (CID 67995764) is cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC[C@H]4C[C@@H]4C(=O)O)nc3)cc2O1.
What is the InChIKey of cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is DSCRPKKTYZZEQD-QOMKKIOMSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-2-21-15-30(27(33)29-20-6-4-3-5-7-20)23-10-8-17(13-24(23)35-21)18-9-11-25(28-14-18)34-16-19-12-22(19)26(31)32/h3-11,13-14,19,21-22H,2,12,15-16H2,1H3,(H,29,33)(H,31,32)/t19-,21?,22+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67995764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).