N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide

C28H34FN3O5 — CID 118918322

IUPACN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2C3CCC2COC3)c(F)cc1C(=O)NC[C@@H](O)CNC1Cc2ccccc2C1
InChIInChI=1S/C28H34FN3O5/c1-2-37-26-12-23(28(35)32-20-7-8-21(32)16-36-15-20)25(29)11-24(26)27(34)31-14-22(33)13-30-19-9-17-5-3-4-6-18(17)10-19/h3-6,11-12,19-22,30,33H,2,7-10,13-16H2,1H3,(H,31,34)/t20?,21?,22-/m0/s1
InChIKeyLEEBKAJWMNPGTM-HRTMPFAESA-N
MW511.59 g/mol
LogP2.08
Rot. Bonds9

About N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (PubChem CID 118918322) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
PubChem CID118918322
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC NameN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2C3CCC2COC3)c(F)cc1C(=O)NC[C@@H](O)CNC1Cc2ccccc2C1
InChIInChI=1S/C28H34FN3O5/c1-2-37-26-12-23(28(35)32-20-7-8-21(32)16-36-15-20)25(29)11-24(26)27(34)31-14-22(33)13-30-19-9-17-5-3-4-6-18(17)10-19/h3-6,11-12,19-22,30,33H,2,7-10,13-16H2,1H3,(H,31,34)/t20?,21?,22-/m0/s1
InChIKeyLEEBKAJWMNPGTM-HRTMPFAESA-N
XLogP2.08
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?
The IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (CID 118918322) is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide.
What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?
The canonical SMILES for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide is CCOc1cc(C(=O)N2C3CCC2COC3)c(F)cc1C(=O)NC[C@@H](O)CNC1Cc2ccccc2C1.
What is the InChIKey of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?
The InChIKey is LEEBKAJWMNPGTM-HRTMPFAESA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-2-37-26-12-23(28(35)32-20-7-8-21(32)16-36-15-20)25(29)11-24(26)27(34)31-14-22(33)13-30-19-9-17-5-3-4-6-18(17)10-19/h3-6,11-12,19-22,30,33H,2,7-10,13-16H2,1H3,(H,31,34)/t20?,21?,22-/m0/s1.
What are the key properties of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide has a molecular weight of 511.59 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-5-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide is sourced from PubChem (CID 118918322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).