[(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate

C21H16ClN3O5 — CID 170183904

IUPAC[(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate
SMILESNCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)Cl
InChIInChI=1S/C21H16ClN3O5/c22-21(28)30-18-12-7-16-17-13(8-25(16)19(26)14(12)9-29-20(18)27)10(5-6-23)11-3-1-2-4-15(11)24-17/h1-4,7,18H,5-6,8-9,23H2/t18-/m0/s1
InChIKeyLEIWVRZDCKJDNV-SFHVURJKSA-N
MW425.83 g/mol
LogP2.40
Rot. Bonds3

About [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate

[(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate (PubChem CID 170183904) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate.

Molecular Properties

Compound Name[(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate
PubChem CID170183904
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name[(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate
SMILESNCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)Cl
InChIInChI=1S/C21H16ClN3O5/c22-21(28)30-18-12-7-16-17-13(8-25(16)19(26)14(12)9-29-20(18)27)10(5-6-23)11-3-1-2-4-15(11)24-17/h1-4,7,18H,5-6,8-9,23H2/t18-/m0/s1
InChIKeyLEIWVRZDCKJDNV-SFHVURJKSA-N
XLogP2.40
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate with MolForge

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Related Compounds

[(19S)-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 171621945
(10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-aminopropanoate
CID 145053503
10-[2-(butan-2-ylamino)ethyl]-19-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;ethane
CID 177177530
ethane;10-[2-[ethyl(dimethyl)-λ4-sulfanyl]ethyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;methane
CID 143793830
(10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) pentanoate
CID 130421270
N-[2-[(19S)-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-N-propan-2-ylbenzamide
CID 155036415
[(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate
CID 10203372
10-(4-aminophenyl)-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170275349
(19S)-7-amino-10-butyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 166138708
(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) propanoate
CID 166810931
7-chloro-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 144894516
19-hydroxy-10-(1H-pyrazol-5-yl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170287822

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate?
The IUPAC name of [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate (CID 170183904) is [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate.
What is the SMILES notation for [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate?
The canonical SMILES for [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate is NCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)Cl.
What is the InChIKey of [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate?
The InChIKey is LEIWVRZDCKJDNV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c22-21(28)30-18-12-7-16-17-13(8-25(16)19(26)14(12)9-29-20(18)27)10(5-6-23)11-3-1-2-4-15(11)24-17/h1-4,7,18H,5-6,8-9,23H2/t18-/m0/s1.
What are the key properties of [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate?
[(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate has a molecular weight of 425.83 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate is sourced from PubChem (CID 170183904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).