ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine

C29H37FN4O6 — CID 177164039

IUPACethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine
SMILESCC.CC(C)=NO.CCCc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)cc3c2c1CCC3.NC=O
InChIInChI=1S/C23H21FN2O4.C3H7NO.C2H6.CH3NO/c1-2-4-12-8-19-21-16(10-26(19)22(27)17(12)11-30-23(28)29)15-6-3-5-13-7-14(24)9-18(25-21)20(13)15;1-3(2)4-5;1-2;2-1-3/h7-9H,2-6,10-11H2,1H3,(H,28,29);5H,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyJTSSYQYCCWAZAA-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.18
Rot. Bonds4

About ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine

ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine (PubChem CID 177164039) has the molecular formula C29H37FN4O6 and a molecular weight of 556.64 g/mol. Its IUPAC name is ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine.

Molecular Properties

Compound Nameethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine
PubChem CID177164039
Molecular FormulaC29H37FN4O6
Molecular Weight556.64 g/mol
Exact Mass556.27
IUPAC Nameethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine
SMILESCC.CC(C)=NO.CCCc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)cc3c2c1CCC3.NC=O
InChIInChI=1S/C23H21FN2O4.C3H7NO.C2H6.CH3NO/c1-2-4-12-8-19-21-16(10-26(19)22(27)17(12)11-30-23(28)29)15-6-3-5-13-7-14(24)9-18(25-21)20(13)15;1-3(2)4-5;1-2;2-1-3/h7-9H,2-6,10-11H2,1H3,(H,28,29);5H,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyJTSSYQYCCWAZAA-UHFFFAOYSA-N
XLogP5.18
TPSA157.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(7-ethyl-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)propanoic acid
CID 163276362
(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl acetate
CID 170076537
ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine
CID 171831143
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;2-sulfanylacetamide
CID 171831186
14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 170091068
(9-oxo-7-propyl-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 67513160
[7-(1-ethoxyethyl)-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
CID 170097504
6-ethyl-14-fluoro-7-(3-methoxy-2-oxopentan-3-yl)-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 143661477
6-ethyl-14-fluoro-7-[(3S)-3-hydroxy-2-methyl-4-oxopent-1-en-3-yl]-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
CID 170741465
2-[14-fluoro-6-(methoxymethyl)-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12(20),13,15-heptaen-7-yl]-2-hydroxyacetaldehyde
CID 170346931
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;5-(hydroxymethyl)-1H-pyrazole-3-carboxamide
CID 166119697
2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine
CID 178136319

Frequently Asked Questions

What is the IUPAC name of ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine?
The IUPAC name of ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine (CID 177164039) is ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine.
What is the SMILES notation for ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine?
The canonical SMILES for ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine is CC.CC(C)=NO.CCCc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)cc3c2c1CCC3.NC=O.
What is the InChIKey of ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine?
The InChIKey is JTSSYQYCCWAZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4.C3H7NO.C2H6.CH3NO/c1-2-4-12-8-19-21-16(10-26(19)22(27)17(12)11-30-23(28)29)15-6-3-5-13-7-14(24)9-18(25-21)20(13)15;1-3(2)4-5;1-2;2-1-3/h7-9H,2-6,10-11H2,1H3,(H,28,29);5H,1-2H3;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine?
ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine has a molecular weight of 556.64 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(14-fluoro-5-oxo-7-propyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;formamide;N-propan-2-ylidenehydroxylamine is sourced from PubChem (CID 177164039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).