(1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide

C27H31ClFNO5 — CID 138655666

IUPAC(1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C=O)C1[C@@H]3C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H31ClFNO5/c1-14-10-26-12-27(14,34)7-6-17(26)16-9-20(35-3)23(32)25(2,13-31)21(16)22(26)24(33)30-11-15-4-5-19(29)18(28)8-15/h4-5,8-9,13,17,20-23,32,34H,1,6-7,10-12H2,2-3H3,(H,30,33)/t17-,20+,21?,22+,23-,25-,26-,27-/m0/s1
InChIKeyWLWUTBKAXMRTEA-QLRCWWSJSA-N
MW504.00 g/mol
LogP3.34
Rot. Bonds5

About (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide

(1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide (PubChem CID 138655666) has the molecular formula C27H31ClFNO5 and a molecular weight of 504.00 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide
PubChem CID138655666
Molecular FormulaC27H31ClFNO5
Molecular Weight504.00 g/mol
Exact Mass503.19
IUPAC Name(1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C=O)C1[C@@H]3C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H31ClFNO5/c1-14-10-26-12-27(14,34)7-6-17(26)16-9-20(35-3)23(32)25(2,13-31)21(16)22(26)24(33)30-11-15-4-5-19(29)18(28)8-15/h4-5,8-9,13,17,20-23,32,34H,1,6-7,10-12H2,2-3H3,(H,30,33)/t17-,20+,21?,22+,23-,25-,26-,27-/m0/s1
InChIKeyWLWUTBKAXMRTEA-QLRCWWSJSA-N
XLogP3.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide with MolForge

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Related Compounds

(1S,2S,4S,5R,6R,9R,12S)-4-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide
CID 118406665
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
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CID 63006866
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CID 115603858
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CID 103039079
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N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
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1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
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ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
CID 62532273

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide?
The IUPAC name of (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide (CID 138655666) is (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide?
The canonical SMILES for (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide is C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C=O)C1[C@@H]3C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide?
The InChIKey is WLWUTBKAXMRTEA-QLRCWWSJSA-N. The full InChI is InChI=1S/C27H31ClFNO5/c1-14-10-26-12-27(14,34)7-6-17(26)16-9-20(35-3)23(32)25(2,13-31)21(16)22(26)24(33)30-11-15-4-5-19(29)18(28)8-15/h4-5,8-9,13,17,20-23,32,34H,1,6-7,10-12H2,2-3H3,(H,30,33)/t17-,20+,21?,22+,23-,25-,26-,27-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide?
(1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide has a molecular weight of 504.00 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R,9R,12S)-N-[(3-chloro-4-fluorophenyl)methyl]-4-formyl-5,12-dihydroxy-6-methoxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2-carboxamide is sourced from PubChem (CID 138655666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).