N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide

C24H22FN3O3 — CID 169449931

IUPACN-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide
SMILESCCC(=O)c1cc2n(c(=O)c1)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(C)=O)CC3
InChIInChI=1S/C24H22FN3O3/c1-4-20(30)13-7-19-24-15(10-28(19)21(31)8-13)23-17(26-12(3)29)6-5-14-11(2)16(25)9-18(27-24)22(14)23/h7-9,17H,4-6,10H2,1-3H3,(H,26,29)
InChIKeyUWSSMMLNRVDDTK-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.59
Rot. Bonds3

About N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide

N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide (PubChem CID 169449931) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide.

Molecular Properties

Compound NameN-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide
PubChem CID169449931
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC NameN-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide
SMILESCCC(=O)c1cc2n(c(=O)c1)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(C)=O)CC3
InChIInChI=1S/C24H22FN3O3/c1-4-20(30)13-7-19-24-15(10-28(19)21(31)8-13)23-17(26-12(3)29)6-5-14-11(2)16(25)9-18(27-24)22(14)23/h7-9,17H,4-6,10H2,1-3H3,(H,26,29)
InChIKeyUWSSMMLNRVDDTK-UHFFFAOYSA-N
XLogP3.59
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]acetamide
CID 12067229
ethane;4-[(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-19-yl)amino]-4-oxobutanoic acid
CID 171559058
N-[(10R,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
CID 166670828
ethyl N-[(10R,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
CID 170117517
(2S)-2-[(19S)-14-fluoro-15,19-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-7-yl]-2-hydroxybutanoic acid
CID 137412891
N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-2-hydroxyacetamide;methylcyclopropane
CID 176989056
N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-3-hydroxyoxetane-3-carboxamide
CID 166119338
2-cyclopropyl-N-[(10R,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
CID 156516824
[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]carbamic acid
CID 118321516
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2,2-dihydroxyacetamide
CID 163483841
3-amino-N-[(23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]propanamide
CID 126589603
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,12,14,16,18,20(24)-hexaen-23-yl]acetamide
CID 177261486

Frequently Asked Questions

What is the IUPAC name of N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide?
The IUPAC name of N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide (CID 169449931) is N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide.
What is the SMILES notation for N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide?
The canonical SMILES for N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide is CCC(=O)c1cc2n(c(=O)c1)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(C)=O)CC3.
What is the InChIKey of N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide?
The InChIKey is UWSSMMLNRVDDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-4-20(30)13-7-19-24-15(10-28(19)21(31)8-13)23-17(26-12(3)29)6-5-14-11(2)16(25)9-18(27-24)22(14)23/h7-9,17H,4-6,10H2,1-3H3,(H,26,29).
What are the key properties of N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide?
N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide has a molecular weight of 419.46 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide is sourced from PubChem (CID 169449931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).