N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C26H26FN3O5 — CID 6667391

IUPACN-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NCc1ccc(F)cc1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C26H26FN3O5/c27-18-7-5-15(6-8-18)13-28-25(33)21(14-31)29-24(32)20-12-17-11-16-3-1-9-30-10-2-4-19(22(16)30)23(17)35-26(20)34/h5-8,11-12,21,31H,1-4,9-10,13-14H2,(H,28,33)(H,29,32)/t21-/m0/s1
InChIKeyMCCREUKMIBIGRM-NRFANRHFSA-N
MW479.51 g/mol
LogP2.04
Rot. Bonds6

About N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 6667391) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID6667391
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC NameN-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NCc1ccc(F)cc1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C26H26FN3O5/c27-18-7-5-15(6-8-18)13-28-25(33)21(14-31)29-24(32)20-12-17-11-16-3-1-9-30-10-2-4-19(22(16)30)23(17)35-26(20)34/h5-8,11-12,21,31H,1-4,9-10,13-14H2,(H,28,33)(H,29,32)/t21-/m0/s1
InChIKeyMCCREUKMIBIGRM-NRFANRHFSA-N
XLogP2.04
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide with MolForge

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Related Compounds

N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 4160449
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 6724834
N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 6724835
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 57336670
N-(4-fluorophenyl)-4-(3-methoxyphenyl)imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2137315
3-benzoyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723602
5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 15702303
5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 87648971
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 6722835
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 6724169
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
5-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 135766961

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 6667391) is N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is O=C(N[C@@H](CO)C(=O)NCc1ccc(F)cc1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3.
What is the InChIKey of N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is MCCREUKMIBIGRM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26FN3O5/c27-18-7-5-15(6-8-18)13-28-25(33)21(14-31)29-24(32)20-12-17-11-16-3-1-9-30-10-2-4-19(22(16)30)23(17)35-26(20)34/h5-8,11-12,21,31H,1-4,9-10,13-14H2,(H,28,33)(H,29,32)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 6667391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).